Re: [PyMOL] Scene/Mview question

2010-02-24 Thread Jason Vertrees
Zach,

I remember my grad-school days hacking away at PyMOL movies.  It can
be fun, but sometimes frustrating.  I used to love to watch the
audience while they watched a really cool molecular movie.

I rescripted your movie to perform the trna movements and also rotate
around the scene as the movie plays.  The key concept you were missing
is that a "scene" stores the camera position.  So, when you made your
360 scenes--we'll talk about that in a second--you inadvertently
stored the camera position, too.  That's why the camera was "frozen".
What you can do, instead is use the "mdo" command.  Next, scenes takes
up lots of memory, especially as PyMOL likes to interpolate between
them as well as store camera, color and object representations.  So,
better than that is to script a small command per frame; hence, the
mdo command, or better yet, take advantage of the interpolations.
Check out the PyMOLWiki for the difference between a 'scene', 'frame'
and 'state'.  Those must be absolutely clear before you get good at
complex movies.

Here's the working (but mediocre) script. Copy and paste it into
PyMOL.  There are a couple other ways you could reproduce this.

#
# BEGIN
#
reinit

# position molecule & view
fetch 1yfg, trna, async=0
orient
rotate z, 60, trna

python
for x in range(6):
  n = "trna_%s" % x
  cmd.create( n, "trna", 1, 1)

cmd.hide("everything", "trna")
cmd.translate( [0, -60, 0], "trna" )
cmd.origin("trna")

for x in range(6):
  n = "trna_%s" % x
  cmd.rotate( "z", 60. * x, n)
  cmd.show_as("cartoon", n)
  cmd.origin("trna")
  cmd.zoom()
python end


mset 1x360

python
for x in range(1,361):
  cmd.mdo( x, "rotate y, 1.0, object=trna_0; rotate [-1.4,1.,0.], 1.0,
object=trna_1; rotate [-1.4, -1., 0.], 1.0, object=trna_2; rotate y,
1.0, object=trna_3; rotate [-1.4, 1., 0.], 1.0, object=trna_4; rotate
[1.4,1.,0.], 1.0, object=trna_5; ")
python end

frame 1
orient vis
mview store

python
for f in [120,240,360]:
  cmd.frame(f)
  cmd.turn('y', 60)
  cmd.mview(action="store", linear=1)
python end

frame 1
mplay
#
# END
#

Last, this can be improved by making the 360 mdos into 2 rotates (per
trna and camera).  Can you figure out how?  Think about it and play
around.  The answer is on my PyMOLWiki User Page:
http://www.pymolwiki.org/index.php/User:Inchoate#tRNA_hairball.

Cheers,

-- Jason

On Wed, Feb 24, 2010 at 9:29 PM, Zach Charlop-Powers
 wrote:
> Hello Pymol-ers,
> I am trying to script pymol to make some movies. I would like to:
> 1) move the molecules around and save their states somehow (as a state or
> scene or something to that effect). After that, I would like to be able to
> 2) move the camera around independently of the molecules to give a nice
> effect.
> You can see below that I am able to do the first part of this. However when
> i use either "scene" command (in use) or the "mview" command (commented out)
> I run into the same problems: My camera  position seems to be locked so i
> can no longer use the positioning and interpolation  functions that Warren
> and others worked so hard to put together. I have been playing with this for
> a while and can't figure out a solution. I am hoping someone may have some
> hints on how to proceed.
>
> thanks,
> zach cp
> grad student
> mount sinai school of medicine.
>
> # setup PyMOL for movies
> reinitialize
> set movie_auto_interpolate, off
> set matrix_mode, 1
> set movie_panel, 1
> set scene_buttons, 1
> set cache_frames, 1
> config_mouse three_button_motions, 1
>
> # download the complex and set it up
> fetch 1yfg.pdb, trna
> orient
> rotate z,60, trna
> # make an array of the molecules
> python
> s = range(1,7)
> for x in s:
> cmd.copy("trna%s" %x, "trna")
> cmd.hide("lines", "trna")
> cmd.translate("[0,-60,0]", "trna")
> cmd.origin("trna")
> s = range(1,7)
> for x in s:
> cmd.rotate("z", "%d" %(60*x), "trna%s" %x)
> cmd.hide("lines" ,"trna%s" %x)
> cmd.show("cartoon" ,"trna%s" %x)
> cmd.origin("trna")
> cmd.zoom()
> python end
>
> # overview of the scene
> frame 1
> mview store
> orient
>
> python
> for x in range(360):
>   cmd.madd("1 x1"); cmd.frame(1000);
>   cmd.rotate("y", 1.0, object="trna1")
>   cmd.rotate("[-1.4,1,0]", 1.0, object="trna2")
>   cmd.rotate("[-1.4,-1,0]", 1.0, object="trna3")
>   cmd.rotate("y", 1.0, object="trna4")
>   cmd.rotate("[1.4,-1,0]", 1.0, object="trna5")
>   cmd.rotate("[1.4,1,0]", 1.0, object="trna6")
>   #cmd.mview("store", object="trna1")
>   #cmd.mview("store", object="trna2")
>   #cmd.mview("store", object="trna3")
>   #cmd.mview("store", object="trna4")
>   #cmd.mview("store", object="trna5")
>   #cmd.mview("store", object="trna6")
>   #cmd.mview("reinterpolate")
>   cmd.scene("new","store")
> python end
> frame 180
> set_view (\
>      0.769429266,   -0.001453266,    0.638730288,\
>     -0.483805567,    0.651568949,    0.584285855,\
>     -0.417025983,   -0.758588016,    0.500633180,\
>      0.0,    0.0, -635.205078125,\
>    -42.521865845,   33.457977295,   19.863151550,\
>    530.689270020,

[PyMOL] Scene/Mview question

2010-02-24 Thread Zach Charlop-Powers
Hello Pymol-ers,

I am trying to script pymol to make some movies. I would like to:
1) move the molecules around and save their states somehow (as a state or
scene or something to that effect). After that, I would like to be able to
2) move the camera around independently of the molecules to give a nice
effect.

You can see below that I am able to do the first part of this. However when
i use either "scene" command (in use) or the "mview" command (commented out)
I run into the same problems: My camera  position seems to be locked so i
can no longer use the positioning and interpolation  functions that Warren
and others worked so hard to put together. I have been playing with this for
a while and can't figure out a solution. I am hoping someone may have some
hints on how to proceed.


thanks,
zach cp

grad student
mount sinai school of medicine.


# setup PyMOL for movies
reinitialize
set movie_auto_interpolate, off
set matrix_mode, 1
set movie_panel, 1
set scene_buttons, 1
set cache_frames, 1
config_mouse three_button_motions, 1

# download the complex and set it up
fetch 1yfg.pdb, trna
orient
rotate z,60, trna

# make an array of the molecules
python
s = range(1,7)
for x in s:
cmd.copy("trna%s" %x, "trna")
cmd.hide("lines", "trna")
cmd.translate("[0,-60,0]", "trna")
cmd.origin("trna")
s = range(1,7)
for x in s:
cmd.rotate("z", "%d" %(60*x), "trna%s" %x)
cmd.hide("lines" ,"trna%s" %x)
cmd.show("cartoon" ,"trna%s" %x)
cmd.origin("trna")
cmd.zoom()
python end


# overview of the scene
frame 1
mview store
orient


python
for x in range(360):
  cmd.madd("1 x1"); cmd.frame(1000);
  cmd.rotate("y", 1.0, object="trna1")
  cmd.rotate("[-1.4,1,0]", 1.0, object="trna2")
  cmd.rotate("[-1.4,-1,0]", 1.0, object="trna3")
  cmd.rotate("y", 1.0, object="trna4")
  cmd.rotate("[1.4,-1,0]", 1.0, object="trna5")
  cmd.rotate("[1.4,1,0]", 1.0, object="trna6")
  #cmd.mview("store", object="trna1")
  #cmd.mview("store", object="trna2")
  #cmd.mview("store", object="trna3")
  #cmd.mview("store", object="trna4")
  #cmd.mview("store", object="trna5")
  #cmd.mview("store", object="trna6")
  #cmd.mview("reinterpolate")
  cmd.scene("new","store")
python end

frame 180
set_view (\
 0.769429266,   -0.001453266,0.638730288,\
-0.483805567,0.651568949,0.584285855,\
-0.417025983,   -0.758588016,0.500633180,\
 0.0,0.0, -635.205078125,\
   -42.521865845,   33.457977295,   19.863151550,\
   530.689270020,  739.720764160,  -20.0 )
mview store

mview interpolate
mview reinterpolate

mplay
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Re: [PyMOL] PyMOL-users Digest, Vol 45, Issue 10

2010-02-24 Thread Kin Sing Stephen Lee
Hello,

I have gone through the tutorial and follow every single step.  The  
plugin said it successfully generate the receptor pdbqt file.   
However, when I get to the docking, it still cannot detect the  
receptor so I cannot run any autogrid or autodock. Is there any reason  
for that?

Thank you very much!

Sing

On Feb 19, 2010, at 11:41 AM, Shiven Shandilya wrote:

> Hello Sing,
>
> Perhaps going over the basic tutorial will help make things clear:
>
> http://wwwuser.gwdg.de/~dseelig/plugin_tutorial.html
>
>
> Best,
> Shiven
>
>
>
> On Fri, Feb 19, 2010 at 1:13 PM, Kin Sing Stephen Lee
>  wrote:
>> Dear all,
>>
>> Sorry I fixed the prepare_ligand4.py problem.  However, when I try to
>> do the autodock in the plugin, the plugin cannot recognize the
>> receptor so there is no choice available in the receptor in the
>> docking page. If I click autogrid or autodock, the program shows no
>> response.  Is there any setting I could check and fix it?
>>
>> Thank you very much
>>
>> Sing
>>
>> On Feb 19, 2010, at 9:33 AM, pymol-users- 
>> requ...@lists.sourceforge.net
>> wrote:
>>
>>> Send PyMOL-users mailing list submissions to
>>>   pymol-users@lists.sourceforge.net
>>>
>>> To subscribe or unsubscribe via the World Wide Web, visit
>>>   https://lists.sourceforge.net/lists/listinfo/pymol-users
>>> or, via email, send a message with subject or body 'help' to
>>>   pymol-users-requ...@lists.sourceforge.net
>>>
>>> You can reach the person managing the list at
>>>   pymol-users-ow...@lists.sourceforge.net
>>>
>>> When replying, please edit your Subject line so it is more specific
>>> than "Re: Contents of PyMOL-users digest..."
>>>
>>>
>>> Today's Topics:
>>>
>>>  1. Re: coordinate systems of pymol and povray (Tsjerk Wassenaar)
>>>  2. FreeMOL (Jason Vertrees)
>>>  3. Re: PyMOL-users Digest, Vol 45, Issue 9 (Kin Sing Stephen Lee)
>>>  4. Save movie not working (Kent Rossman)
>>>
>>>
>>> --
>>>
>>> Message: 1
>>> Date: Thu, 18 Feb 2010 21:42:39 +0100
>>> From: Tsjerk Wassenaar 
>>> Subject: Re: [PyMOL] coordinate systems of pymol and povray
>>> To: gabriela.schlau-co...@alumni.brown.edu, pymol-users
>>>   
>>> Message-ID:
>>>   <8ff898151002181242o50721274q14324f2a14209...@mail.gmail.com>
>>> Content-Type: text/plain; charset="iso-8859-1"
>>>
>>> Hi Gabriela,
>>>
>>> If you only want to get the molecule back in view and rotate/ 
>>> translate
>>> it to your liking, you can use commands like:
>>>
>>> #declare Protein = union { #include  "protein.inc" }
>>> #declare Center = (min_extent(Protein)+max_extent(Protein))/2;
>>> object { Protein translate -Center }
>>>
>>> If you want to preserve the view you had in Pymol, you'll need
>>> something more. For this purpose I wrote a set of POV-Ray macros,
>>> which are attached. For this to work, you have to save the view from
>>> get_view(). If you used the (better ;)) second version of make_pov
>>> from the wiki, the view is already saved in the pov-ray file. Place
>>> the macro file somewhere where POV-Ray can find it, and uncomment  
>>> the
>>> section in the .pov file starting with  "Uncomment the following
>>> lines" :) Now, if you want to add objects to your scene that you  
>>> have
>>> defined based on the coordinates in the pdb file, you can use
>>> something like:
>>>
>>> // This draws a sphere of radius 1 at the origin of your .pdb
>>> coordinate system
>>> sphere { 0, 1 SET_PYMOL_VIEW( PYMOL_VIEW )) }
>>>
>>> For more extensive information, read the first section of the  
>>> file. If
>>> things are still unclear, feel free to contact me. And if you find
>>> that you've managed to do really cool stuff with it, please let me
>>> know :)
>>>
>>>
>>> Hope it helps,
>>>
>>> Tsjerk
>>>
>>> On Wed, Feb 17, 2010 at 5:07 PM, Gabriela Schlau-Cohen
>>>  wrote:
 Hi all,

 I am trying to load a pymol graphic into povray and then add on
 geometric
 objects.? I exported and loaded the molecular model from pymol
 successfully
 using the make_pov.py script from the wiki. ?I can then copy and
 paste that
 file into povray to generate the molecules through povray. ?Then,
 when I
 save the object in pymol to get the molecular coordinates, the
 coordinates
 are in a different system.
 Can someone tell me how to get the molecular coordinates and a
 povray file
 in the same coordinate system?
 Thanks,
 Gabriela
 
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Re: [PyMOL] hi

2010-02-24 Thread David Hall
If you would like to use a server for protein-protein docking, you can
check out the nice list on the wikipedia page for CAPRI.

http://en.wikipedia.org/wiki/Critical_Assessment_of_PRediction_of_Interactions#List_of_predictions_servers_participating_in_CAPRI

If you're looking for actual pieces of software or more manual
approaches, you can look at the recent series of posts on the Rosetta
Design Group's blog that summarizes many of the talks from the CAPRI
assessment meeting in December.

http://rosettadesigngroup.com/blog/tag/capri/

Aslo, http://dx.doi.org/10.1016/j.sbi.2009.02.008 has a nice summary
of the various approaches.

-David

On Wed, Feb 24, 2010 at 7:36 AM, mohan raj  wrote:
> hi all:
>
>     i am a new to pymol. could some one tell me more about the programs
> involved in ligand interaction.
>
>    could i do protein protein interaction simulateions using pymol???
> --
> Download Intel® Parallel Studio Eval
> Try the new software tools for yourself. Speed compiling, find bugs
> proactively, and fine-tune applications for parallel performance.
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> Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users
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[PyMOL] Third CCP4 workshop in USA, at APS, June 10-17

2010-02-24 Thread Sanishvili, Ruslan
Dear Colleagues,

 

Building on the success of the past 2 years, we are pleased to announce
the third annual CCP4 workshop at Advanced Photon Source (APS), Argonne
National Laboratory (ANL). All details can be found at
http://www.ccp4.ac.uk/schools/APS-2010/ 

 

Title:

"CCP4 school: From data collection to structure refinement and beyond"

Dates: June 10 to 17.

Site: Advanced Photon Source, Argonne National Laboratory, Argonne,
Illinois (Near Chicago), USA

 

The workshop content:

First two days of the workshop will be dedicated to beamline training
and data collection on GM/CA-CAT beamlines 23ID-B and 23ID-D. For data
collection, only the participants' crystals will be used.

 

The workshop will feature authors and experts of many modern
crystallographic software packages. It will be organized in three

Sections - lectures, tutorials and hands-on trouble-shooting.

There will be model data sets available for tutorials but data, provided
by participants, will have higher priority for the hands-on sessions.

 

Applicants:

Graduate students, postdoctoral researchers and young scientists are
encouraged to apply. Only 20 applicants will be selected for
participation. Participants of the workshop are strongly encouraged to
bring their own problem data sets or crystals so the problems can be
addressed during data collection workshop and/or hands-on sessions.

 

Application:

Application deadline is April 9. Application form, the program, contact
info and other details can be found at

http://www.ccp4.ac.uk/schools/APS-2010/ 

 

Fees: there will be a $250 contribution towards lodging paid directly to
Argonne Guest House. All other local expenses (rest of the hotel bill,
meals and refreshments) will be covered by the workshop.

 

Garib, Ronan and Nukri

 

 

Ruslan Sanishvili (Nukri), Ph.D.

GM/CA-CAT
Biosciences Division, ANL
9700 S. Cass Ave.
Argonne, IL 60439

Tel: (630)252-0665
Fax: (630)252-0667
rsanishv...@anl.gov 

 

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Re: [PyMOL] Laptops for stereo 3D

2010-02-24 Thread Sabuj Pattanayek
On Wed, Feb 24, 2010 at 4:50 AM, Stefano Marzi  wrote:
> Hi everybody,
>
> Do you have any suggestion about new laptops that can support Active or
> Passive Stereo 3D visualization with Pymol?

AS5738DG-6165

http://us.acer.com/acer/productv.do?LanguageISOCtxParam=en&kcond61e.c2att101=56746&sp=page16e&ctx2.c2att1=25&link=ln438e&CountryISOCtxParam=US&ctx1g.c2att92=447&ctx1.att21k=1&CRC=1856145400

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Re: [PyMOL] hi

2010-02-24 Thread Tsjerk Wassenaar
Hi Mohan Raj,

>From the description it is clear that Pymol is a *visualization*
program. So, no, it can not do simulations of any sort.

Cheers,

Tsjerk

On Wed, Feb 24, 2010 at 1:36 PM, mohan raj  wrote:
> hi all:
>
>     i am a new to pymol. could some one tell me more about the programs
> involved in ligand interaction.
>
>    could i do protein protein interaction simulateions using pymol???
> --
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> Try the new software tools for yourself. Speed compiling, find bugs
> proactively, and fine-tune applications for parallel performance.
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>



-- 
Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist
Neuropharmacologist

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Re: [PyMOL] Laptops for stereo 3D

2010-02-24 Thread sette

Hi Stefano,

in principle intel graphic should not work properly for some molecular  
graphic packages. I heard from some mailing list.

ciao ciao,
Marco



Def. Quota "Stefano Marzi" :

> Hi everybody,
>
> Do you have any suggestion about new laptops that can support Active or
> Passive Stereo 3D visualization with Pymol?
>
> Thank you,
>
> Best,
>
> Stefano
>
> --
> Dr. Stefano MARZI
> UPR 9002 CNRS-ARN
> Université De Strasbourg
> IBMC
> 15 Rue René Descartes
> 67084 Strasbourg-France
> Phone +33 (0)3 88417051
> Fax: +33 (0)3 88602218
> E-mail: s.ma...@ibmc-cnrs.unistra.fr
> http://www-ibmc.u-strasbg.fr/arn/Romby/
>
>
> --
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> Try the new software tools for yourself. Speed compiling, find bugs
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>



Dr.Marco Sette, Ph.D.

Department of Chemical Sciences and Technology
University of Rome, "Tor Vergata"
via della Ricerca Scientifica, 00133, Rome, Italy
e-mail:se...@uniroma2.it
e-mail:m7...@yahoo.it
Tel.:  +39-0672594424
Fax:   +39-0672594328



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Re: [PyMOL] hi

2010-02-24 Thread annalisa bordogna
I'm afraid not.
You should use docking programs (
http://en.wikipedia.org/wiki/Macromolecular_docking).
Cheers,
Annalisa

2010/2/24 mohan raj 

> hi all:
>
> i am a new to pymol. could some one tell me more about the programs
> involved in ligand interaction.
>
>could i do protein protein interaction simulateions using pymol???
>
>
> --
> Download Intel® Parallel Studio Eval
> Try the new software tools for yourself. Speed compiling, find bugs
> proactively, and fine-tune applications for parallel performance.
> See why Intel Parallel Studio got high marks during beta.
> http://p.sf.net/sfu/intel-sw-dev
> ___
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>
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[PyMOL] hi

2010-02-24 Thread mohan raj
hi all:

i am a new to pymol. could some one tell me more about the programs
involved in ligand interaction.

   could i do protein protein interaction simulateions using pymol???
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[PyMOL] hi

2010-02-24 Thread mohan raj
hi all:
--
Download Intel® Parallel Studio Eval
Try the new software tools for yourself. Speed compiling, find bugs
proactively, and fine-tune applications for parallel performance.
See why Intel Parallel Studio got high marks during beta.
http://p.sf.net/sfu/intel-sw-dev___
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[PyMOL] Laptops for stereo 3D

2010-02-24 Thread Stefano Marzi
Hi everybody,

Do you have any suggestion about new laptops that can support Active or 
Passive Stereo 3D visualization with Pymol?

Thank you,

Best,

Stefano

-- 
Dr. Stefano MARZI
UPR 9002 CNRS-ARN
Université De Strasbourg
IBMC
15 Rue René Descartes
67084 Strasbourg-France
Phone +33 (0)3 88417051
Fax: +33 (0)3 88602218
E-mail: s.ma...@ibmc-cnrs.unistra.fr
http://www-ibmc.u-strasbg.fr/arn/Romby/


--
Download Intel® Parallel Studio Eval
Try the new software tools for yourself. Speed compiling, find bugs
proactively, and fine-tune applications for parallel performance.
See why Intel Parallel Studio got high marks during beta.
http://p.sf.net/sfu/intel-sw-dev
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